occ::dft Namespace Reference

functionality related to Kohn-Sham density functional theory More...

Namespaces
namespace	cosx
namespace	impl
namespace	kernels

Classes
class	DensityFunctional
class	DFT
struct	DFTMethod
struct	FuncComponent
class	HirshfeldPartition
	Class implementing Hirshfeld atomic charge analysis. More...
struct	MethodDefinition
class	NonLocalCorrelationFunctional
struct	RangeSeparatedParameters
class	VoronoiPartition
	Class implementing Voronoi atomic charge analysis using LogSumExp approximation. More...

Typedefs
using	PointChargeList = std::vector< occ::core::PointCharge >
using	dfid = DensityFunctional::Identifier

Functions
DFTMethod	get_dft_method (const std::string &method_string)
DFTMethod	create_dft_method_from_definition (const MethodDefinition &def, bool polarized=false)
ankerl::unordered_dense::map< std::string, MethodDefinition >	load_method_definitions (const std::string &filename)
void	export_method_definitions (const std::string &filename, const ankerl::unordered_dense::map< std::string, MethodDefinition > &definitions)
std::string	dfid_to_string (DensityFunctional::Identifier id)
DensityFunctional::Identifier	string_to_dfid (const std::string &name)
Vec	calculate_hirshfeld_charges (const occ::gto::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge=0)
	Calculate Hirshfeld charges for a molecule.
std::vector< occ::core::Multipole< 4 > >	calculate_hirshfeld_multipoles (const occ::gto::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int max_multipole_order=4, int charge=0)
	Calculate Hirshfeld multipoles for a molecule.
Vec	calculate_voronoi_charges (const occ::gto::AOBasis &basis, const occ::qm::MolecularOrbitals &mo, int charge=0, double temperature=0.1, bool use_vdw_radii=false, const occ::numint::GridSettings &grid_settings=occ::numint::GridSettings::from_grid_quality(GridQuality::Coarse))
	Calculate Voronoi charges for a molecule.
template<occ::qm::SpinorbitalKind spinorbital_kind, int derivative_order>
void	xc_potential_matrix (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)=delete
template<>
void	xc_potential_matrix< Restricted, 0 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Restricted, 1 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Restricted, 2 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 0 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 1 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)
template<>
void	xc_potential_matrix< Unrestricted, 2 > (const DensityFunctional::Result &res, MatConstRef rho, const occ::gto::GTOValues &gto_vals, MatRef KK, double &energy)

Detailed Description

functionality related to Kohn-Sham density functional theory

part of the occ::qm, occ:gto, occ:io module

Typedef Documentation

dfid

using occ::dft::dfid = typedef DensityFunctional::Identifier

PointChargeList

using occ::dft::PointChargeList = typedef std::vector<occ::core::PointCharge>

Function Documentation

calculate_hirshfeld_charges()

Vec occ::dft::calculate_hirshfeld_charges	(	const occ::gto::AOBasis &	basis,
		const occ::qm::MolecularOrbitals &	mo,
		int	charge = 0
	)

Calculate Hirshfeld charges for a molecule.

Convenience function to compute Hirshfeld charges in a single call.

Parameters

basis	Basis set for the molecule
mo	Molecular orbitals containing the density matrix
charge	Total molecular charge

Returns

Vec Vector of Hirshfeld charges for each atom

calculate_hirshfeld_multipoles()

std::vector< occ::core::Multipole< 4 > > occ::dft::calculate_hirshfeld_multipoles	(	const occ::gto::AOBasis &	basis,
		const occ::qm::MolecularOrbitals &	mo,
		int	max_multipole_order = 4,
		int	charge = 0
	)

Calculate Hirshfeld multipoles for a molecule.

Convenience function to compute Hirshfeld multipoles in a single call.

Parameters

basis	Basis set for the molecule
mo	Molecular orbitals containing the density matrix
max_multipole_order	Maximum order of multipoles to compute (0-4)
charge	Total molecular charge

Returns

std::vector<occ::core::Multipole<4>> Vector of Hirshfeld multipoles for each atom

calculate_voronoi_charges()

Vec occ::dft::calculate_voronoi_charges	(	const occ::gto::AOBasis &	basis,
		const occ::qm::MolecularOrbitals &	mo,
		int	charge = 0,
		double	temperature = 0.1,
		bool	use_vdw_radii = false,
		const occ::numint::GridSettings &	grid_settings = occ::numint::GridSettings::from_grid_quality(GridQuality::Coarse)
	)

Calculate Voronoi charges for a molecule.

Convenience function to compute Voronoi charges in a single call.

Parameters

basis	Basis set for the molecule
mo	Molecular orbitals containing the density matrix
charge	Total molecular charge
temperature	Temperature parameter for LogSumExp smoothing
use_vdw_radii	Whether to scale distances by VDW radii

Returns

Vec Vector of Voronoi charges for each atom

create_dft_method_from_definition()

DFTMethod occ::dft::create_dft_method_from_definition	(	const MethodDefinition &	def,
		bool	polarized = false
	)

dfid_to_string()

std::string occ::dft::dfid_to_string

(

DensityFunctional::Identifier

id

)

export_method_definitions()

void occ::dft::export_method_definitions	(	const std::string &	filename,
		const ankerl::unordered_dense::map< std::string, MethodDefinition > &	definitions
	)

get_dft_method()

DFTMethod occ::dft::get_dft_method

(

const std::string &

method_string

)

load_method_definitions()

ankerl::unordered_dense::map< std::string, MethodDefinition > occ::dft::load_method_definitions

(

const std::string &

filename

)

string_to_dfid()

DensityFunctional::Identifier occ::dft::string_to_dfid

(

const std::string &

name

)

xc_potential_matrix()

template<occ::qm::SpinorbitalKind spinorbital_kind, int derivative_order>

void occ::dft::xc_potential_matrix ( const DensityFunctional::Result &  res, MatConstRef  rho, const occ::gto::GTOValues &  gto_vals, MatRef  KK, double &  energy  )

delete

xc_potential_matrix< Restricted, 0 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 0 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Restricted, 1 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 1 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Restricted, 2 >()

template<>

void occ::dft::xc_potential_matrix< Restricted, 2 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Unrestricted, 0 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 0 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Unrestricted, 1 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 1 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)

xc_potential_matrix< Unrestricted, 2 >()

template<>

void occ::dft::xc_potential_matrix< Unrestricted, 2 >	(	const DensityFunctional::Result &	res,
		MatConstRef	rho,
		const occ::gto::GTOValues &	gto_vals,
		MatRef	KK,
		double &	energy
	)